[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate

C10H16O4 — CID 166437845

IUPAC[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/[C@@H](C)OC(C)=O
InChIInChI=1S/C10H16O4/c1-7(13-9(3)11)5-6-8(2)14-10(4)12/h5-8H,1-4H3/b6-5+/t7-,8-/m1/s1
InChIKeyFMGYBNYGHFAWNU-ZZTMBZGHSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds4

About [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate (PubChem CID 166437845) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
PubChem CID166437845
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/[C@@H](C)OC(C)=O
InChIInChI=1S/C10H16O4/c1-7(13-9(3)11)5-6-8(2)14-10(4)12/h5-8H,1-4H3/b6-5+/t7-,8-/m1/s1
InChIKeyFMGYBNYGHFAWNU-ZZTMBZGHSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate?
The IUPAC name of [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate (CID 166437845) is [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C/[C@@H](C)OC(C)=O.
What is the InChIKey of [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate?
The InChIKey is FMGYBNYGHFAWNU-ZZTMBZGHSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(13-9(3)11)5-6-8(2)14-10(4)12/h5-8H,1-4H3/b6-5+/t7-,8-/m1/s1.
What are the key properties of [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate?
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate is sourced from PubChem (CID 166437845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).